[(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate

C26H21ClN2O6S2 — CID 2100925

IUPAC[(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
SMILESC[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H21ClN2O6S2/c1-17(25(30)28-20-6-5-9-22(16-20)35-21-7-3-2-4-8-21)34-26(31)18-10-12-19(13-11-18)29-37(32,33)24-15-14-23(27)36-24/h2-17,29H,1H3,(H,28,30)/t17-/m1/s1
InChIKeyPLYUSYNGZYNFOH-QGZVFWFLSA-N
MW557.05 g/mol
LogP6.18
Rot. Bonds9

About [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate

[(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 2100925) has the molecular formula C26H21ClN2O6S2 and a molecular weight of 557.05 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
PubChem CID2100925
Molecular FormulaC26H21ClN2O6S2
Molecular Weight557.05 g/mol
Exact Mass556.05
IUPAC Name[(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
SMILESC[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H21ClN2O6S2/c1-17(25(30)28-20-6-5-9-22(16-20)35-21-7-3-2-4-8-21)34-26(31)18-10-12-19(13-11-18)29-37(32,33)24-15-14-23(27)36-24/h2-17,29H,1H3,(H,28,30)/t17-/m1/s1
InChIKeyPLYUSYNGZYNFOH-QGZVFWFLSA-N
XLogP6.18
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97067701
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 2426387
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
CID 5191915
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2389509
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 5228591
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 3891136
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545
[(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate
CID 29375618
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 42978874

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate (CID 2100925) is [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate is C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is PLYUSYNGZYNFOH-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H21ClN2O6S2/c1-17(25(30)28-20-6-5-9-22(16-20)35-21-7-3-2-4-8-21)34-26(31)18-10-12-19(13-11-18)29-37(32,33)24-15-14-23(27)36-24/h2-17,29H,1H3,(H,28,30)/t17-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate?
[(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 557.05 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 2100925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).